bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate

C26H33F3O6S4 — CID 159165480

IUPACbis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
SMILESC[S+](C)c1ccccc1.C[S+](C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12O3S.2C8H11S.CHF3O3S/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;2*1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h4-5H,1-3H3,(H,10,11,12);2*3-7H,1-2H3;(H,5,6,7)/q;2*+1;/p-2
InChIKeyKKZYZUBFSNHGEZ-UHFFFAOYSA-L
MW626.81 g/mol
LogP5.41
Rot. Bonds3

About bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate

bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate (PubChem CID 159165480) has the molecular formula C26H33F3O6S4 and a molecular weight of 626.81 g/mol. Its IUPAC name is bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Namebis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
PubChem CID159165480
Molecular FormulaC26H33F3O6S4
Molecular Weight626.81 g/mol
Exact Mass626.11
IUPAC Namebis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
SMILESC[S+](C)c1ccccc1.C[S+](C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12O3S.2C8H11S.CHF3O3S/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;2*1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h4-5H,1-3H3,(H,10,11,12);2*3-7H,1-2H3;(H,5,6,7)/q;2*+1;/p-2
InChIKeyKKZYZUBFSNHGEZ-UHFFFAOYSA-L
XLogP5.41
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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benzenesulfonate;dimethyl(phenyl)sulfanium
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dimethyl(phenyl)sulfanium;methanesulfonate
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bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
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(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
CID 6366018
CID 6366018
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate?
The IUPAC name of bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate (CID 159165480) is bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate is C[S+](C)c1ccccc1.C[S+](C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])c(C)c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate?
The InChIKey is KKZYZUBFSNHGEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12O3S.2C8H11S.CHF3O3S/c1-6-4-5-9(13(10,11)12)8(3)7(6)2;2*1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h4-5H,1-3H3,(H,10,11,12);2*3-7H,1-2H3;(H,5,6,7)/q;2*+1;/p-2.
What are the key properties of bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate?
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate has a molecular weight of 626.81 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 159165480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).